Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ag Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ag__MO_111986436268_001 fcc [4.07329106331] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:54:14 -760.959535 2.8091 MDMin: 1 22:54:14 -761.507354 1.8106 MDMin: 2 22:54:15 -762.026339 0.4258 MDMin: 3 22:54:15 -762.140657 0.4241 MDMin: 4 22:54:15 -762.187981 0.1832 MDMin: 5 22:54:16 -762.211210 0.1481 MDMin: 6 22:54:16 -762.227392 0.1065 MDMin: 7 22:54:16 -762.236148 0.1423 MDMin: 8 22:54:17 -762.245140 0.0851 MDMin: 9 22:54:17 -762.251114 0.0479 MDMin: 10 22:54:17 -762.255941 0.0491 MDMin: 11 22:54:18 -762.260517 0.0803 MDMin: 12 22:54:18 -762.263680 0.1026 MDMin: 13 22:54:18 -762.266124 0.0341 MDMin: 14 22:54:18 -762.268253 0.0384 MDMin: 15 22:54:19 -762.270777 0.0742 MDMin: 16 22:54:19 -762.272552 0.1251 MDMin: 17 22:54:19 -762.273325 0.0278 MDMin: 18 22:54:19 -762.274631 0.0268 MDMin: 19 22:54:20 -762.276382 0.0404 MDMin: 20 22:54:20 -762.277871 0.0666 MDMin: 21 22:54:20 -762.278425 0.0244 MDMin: 22 22:54:21 -762.279191 0.0221 MDMin: 23 22:54:21 -762.280274 0.0225 MDMin: 24 22:54:21 -762.281334 0.0425 MDMin: 25 22:54:22 -762.281828 0.0253 MDMin: 26 22:54:22 -762.282216 0.0188 MDMin: 27 22:54:22 -762.282854 0.0181 MDMin: 28 22:54:23 -762.283672 0.0220 MDMin: 29 22:54:23 -762.284317 0.0380 MDMin: 30 22:54:23 -762.284541 0.0156 MDMin: 31 22:54:23 -762.284945 0.0146 MDMin: 32 22:54:24 -762.285524 0.0142 MDMin: 33 22:54:24 -762.286149 0.0268 MDMin: 34 22:54:25 -762.286424 0.0250 MDMin: 35 22:54:25 -762.286504 0.0128 MDMin: 36 22:54:25 -762.286753 0.0135 MDMin: 37 22:54:25 -762.287010 0.0146 MDMin: 38 22:54:26 -762.287210 0.0148 MDMin: 39 22:54:26 -762.287359 0.0107 MDMin: 40 22:54:26 -762.287529 0.0109 MDMin: 41 22:54:27 -762.287720 0.0112 MDMin: 42 22:54:27 -762.287883 0.0131 MDMin: 43 22:54:27 -762.287990 0.0090 MDMin: 44 22:54:27 -762.288102 0.0089 MDMin: 45 22:54:28 -762.288238 0.0084 MDMin: 46 22:54:28 -762.288367 0.0108 MDMin: 47 22:54:28 -762.288451 0.0083 MDMin: 48 22:54:29 -762.288522 0.0073 MDMin: 49 22:54:29 -762.288613 0.0068 MDMin: 50 22:54:29 -762.288714 0.0083 MDMin: 51 22:54:29 -762.288788 0.0086 MDMin: 52 22:54:30 -762.288833 0.0060 MDMin: 53 22:54:30 -762.288893 0.0056 MDMin: 54 22:54:30 -762.288968 0.0063 MDMin: 55 22:54:31 -762.289035 0.0081 MDMin: 56 22:54:31 -762.289068 0.0053 MDMin: 57 22:54:31 -762.289104 0.0046 MDMin: 58 22:54:31 -762.289153 0.0049 MDMin: 59 22:54:32 -762.289206 0.0060 MDMin: 60 22:54:32 -762.289238 0.0057 MDMin: 61 22:54:32 -762.289257 0.0039 MDMin: 62 22:54:33 -762.289288 0.0037 MDMin: 63 22:54:33 -762.289331 0.0036 MDMin: 64 22:54:33 -762.289372 0.0065 MDMin: 65 22:54:34 -762.289387 0.0032 MDMin: 66 22:54:34 -762.289401 0.0031 MDMin: 67 22:54:34 -762.289424 0.0030 MDMin: 68 22:54:35 -762.289454 0.0032 MDMin: 69 22:54:35 -762.289478 0.0052 MDMin: 70 22:54:35 -762.289486 0.0026 MDMin: 71 22:54:36 -762.289501 0.0025 MDMin: 72 22:54:36 -762.289523 0.0024 MDMin: 73 22:54:36 -762.289549 0.0029 MDMin: 74 22:54:37 -762.289564 0.0055 MDMin: 75 22:54:37 -762.289567 0.0026 MDMin: 76 22:54:37 -762.289577 0.0027 MDMin: 77 22:54:37 -762.289583 0.0019 MDMin: 78 22:54:38 -762.289591 0.0018 MDMin: 79 22:54:38 -762.289603 0.0018 MDMin: 80 22:54:38 -762.289614 0.0027 MDMin: 81 22:54:39 -762.289619 0.0016 MDMin: 82 22:54:39 -762.289624 0.0015 MDMin: 83 22:54:39 -762.289632 0.0015 MDMin: 84 22:54:40 -762.289642 0.0018 MDMin: 85 22:54:40 -762.289648 0.0021 MDMin: 86 22:54:40 -762.289651 0.0013 MDMin: 87 22:54:41 -762.289657 0.0013 MDMin: 88 22:54:41 -762.289666 0.0012 MDMin: 89 22:54:41 -762.289677 0.0013 MDMin: 90 22:54:42 -762.289685 0.0029 MDMin: 91 22:54:42 -762.289686 0.0013 MDMin: 92 22:54:42 -762.289691 0.0016 MDMin: 93 22:54:42 -762.289693 0.0010 Optimization terminated successfully. Current function value: 762.284169 Iterations: 15 Function evaluations: 30 Formation Energy: 2.83938822098 Migration Energy: 0.944540223149 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:54:50 -1493.980702 2.8113 MDMin: 1 22:54:51 -1494.529281 1.8113 MDMin: 2 22:54:51 -1495.048425 0.4260 MDMin: 3 22:54:52 -1495.162567 0.4243 MDMin: 4 22:54:52 -1495.209807 0.1827 MDMin: 5 22:54:53 -1495.233049 0.1478 MDMin: 6 22:54:53 -1495.249058 0.1073 MDMin: 7 22:54:54 -1495.257308 0.1457 MDMin: 8 22:54:55 -1495.266139 0.0824 MDMin: 9 22:54:55 -1495.271408 0.0476 MDMin: 10 22:54:56 -1495.275739 0.0499 MDMin: 11 22:54:56 -1495.279830 0.0822 MDMin: 12 22:54:57 -1495.282670 0.0941 MDMin: 13 22:54:58 -1495.284365 0.0318 MDMin: 14 22:54:58 -1495.286283 0.0327 MDMin: 15 22:54:59 -1495.288614 0.0690 MDMin: 16 22:54:59 -1495.290357 0.1195 MDMin: 17 22:55:00 -1495.291077 0.0248 MDMin: 18 22:55:00 -1495.292251 0.0245 MDMin: 19 22:55:01 -1495.293846 0.0356 MDMin: 20 22:55:01 -1495.295287 0.0593 MDMin: 21 22:55:02 -1495.295898 0.0231 MDMin: 22 22:55:02 -1495.296575 0.0204 MDMin: 23 22:55:03 -1495.297569 0.0212 MDMin: 24 22:55:03 -1495.298675 0.0361 MDMin: 25 22:55:04 -1495.299364 0.0337 MDMin: 26 22:55:04 -1495.299747 0.0181 MDMin: 27 22:55:05 -1495.300418 0.0175 MDMin: 28 22:55:05 -1495.301358 0.0176 MDMin: 29 22:55:06 -1495.302300 0.0417 MDMin: 30 22:55:06 -1495.302683 0.0215 MDMin: 31 22:55:07 -1495.302945 0.0149 MDMin: 32 22:55:07 -1495.303447 0.0146 MDMin: 33 22:55:08 -1495.304166 0.0137 MDMin: 34 22:55:08 -1495.304994 0.0224 MDMin: 35 22:55:09 -1495.305456 0.0514 MDMin: 36 22:55:10 -1495.305551 0.0183 MDMin: 37 22:55:10 -1495.305873 0.0167 MDMin: 38 22:55:11 -1495.306108 0.0132 MDMin: 39 22:55:11 -1495.306373 0.0124 MDMin: 40 22:55:12 -1495.306686 0.0145 MDMin: 41 22:55:12 -1495.306975 0.0157 MDMin: 42 22:55:13 -1495.307171 0.0129 MDMin: 43 22:55:13 -1495.307358 0.0109 MDMin: 44 22:55:14 -1495.307590 0.0112 MDMin: 45 22:55:14 -1495.307836 0.0131 MDMin: 46 22:55:15 -1495.308020 0.0135 MDMin: 47 22:55:15 -1495.308152 0.0096 MDMin: 48 22:55:16 -1495.308318 0.0088 MDMin: 49 22:55:16 -1495.308517 0.0101 MDMin: 50 22:55:17 -1495.308694 0.0130 MDMin: 51 22:55:17 -1495.308800 0.0086 MDMin: 52 22:55:18 -1495.308913 0.0076 MDMin: 53 22:55:18 -1495.309059 0.0081 MDMin: 54 22:55:19 -1495.309213 0.0103 MDMin: 55 22:55:19 -1495.309317 0.0097 MDMin: 56 22:55:20 -1495.309391 0.0067 MDMin: 57 22:55:20 -1495.309493 0.0069 MDMin: 58 22:55:21 -1495.309620 0.0075 MDMin: 59 22:55:21 -1495.309732 0.0105 MDMin: 60 22:55:22 -1495.309790 0.0060 MDMin: 61 22:55:23 -1495.309856 0.0060 MDMin: 62 22:55:23 -1495.309947 0.0058 MDMin: 63 22:55:24 -1495.310043 0.0082 MDMin: 64 22:55:24 -1495.310105 0.0075 MDMin: 65 22:55:25 -1495.310145 0.0053 MDMin: 66 22:55:25 -1495.310206 0.0048 MDMin: 67 22:55:26 -1495.310288 0.0051 MDMin: 68 22:55:26 -1495.310364 0.0086 MDMin: 69 22:55:27 -1495.310398 0.0047 MDMin: 70 22:55:27 -1495.310432 0.0042 MDMin: 71 22:55:28 -1495.310483 0.0043 MDMin: 72 22:55:28 -1495.310545 0.0051 MDMin: 73 22:55:29 -1495.310592 0.0071 MDMin: 74 22:55:30 -1495.310613 0.0037 MDMin: 75 22:55:30 -1495.310647 0.0037 MDMin: 76 22:55:31 -1495.310696 0.0034 MDMin: 77 22:55:32 -1495.310750 0.0056 MDMin: 78 22:55:32 -1495.310777 0.0057 MDMin: 79 22:55:33 -1495.310788 0.0031 MDMin: 80 22:55:33 -1495.310814 0.0031 MDMin: 81 22:55:34 -1495.310851 0.0031 MDMin: 82 22:55:35 -1495.310887 0.0053 MDMin: 83 22:55:35 -1495.310902 0.0030 MDMin: 84 22:55:36 -1495.310915 0.0027 MDMin: 85 22:55:36 -1495.310936 0.0026 MDMin: 86 22:55:37 -1495.310964 0.0025 MDMin: 87 22:55:37 -1495.310992 0.0047 MDMin: 88 22:55:38 -1495.311002 0.0024 MDMin: 89 22:55:39 -1495.311013 0.0023 MDMin: 90 22:55:39 -1495.311029 0.0023 MDMin: 91 22:55:40 -1495.311050 0.0025 MDMin: 92 22:55:40 -1495.311068 0.0044 MDMin: 93 22:55:41 -1495.311075 0.0021 MDMin: 94 22:55:41 -1495.311086 0.0020 MDMin: 95 22:55:42 -1495.311102 0.0020 MDMin: 96 22:55:42 -1495.311120 0.0034 MDMin: 97 22:55:43 -1495.311130 0.0032 MDMin: 98 22:55:43 -1495.311134 0.0018 MDMin: 99 22:55:44 -1495.311143 0.0018 MDMin: 100 22:55:44 -1495.311157 0.0017 MDMin: 101 22:55:45 -1495.311171 0.0032 MDMin: 102 22:55:45 -1495.311178 0.0024 MDMin: 103 22:55:46 -1495.311181 0.0016 MDMin: 104 22:55:46 -1495.311189 0.0015 MDMin: 105 22:55:47 -1495.311200 0.0015 MDMin: 106 22:55:47 -1495.311213 0.0021 MDMin: 107 22:55:48 -1495.311221 0.0033 MDMin: 108 22:55:49 -1495.311223 0.0014 MDMin: 109 22:55:49 -1495.311229 0.0017 MDMin: 110 22:55:50 -1495.311233 0.0013 MDMin: 111 22:55:50 -1495.311238 0.0013 MDMin: 112 22:55:51 -1495.311244 0.0013 MDMin: 113 22:55:51 -1495.311249 0.0015 MDMin: 114 22:55:52 -1495.311253 0.0013 MDMin: 115 22:55:52 -1495.311257 0.0012 MDMin: 116 22:55:53 -1495.311261 0.0012 MDMin: 117 22:55:54 -1495.311266 0.0013 MDMin: 118 22:55:54 -1495.311271 0.0012 MDMin: 119 22:55:54 -1495.311274 0.0011 MDMin: 120 22:55:55 -1495.311277 0.0011 MDMin: 121 22:55:56 -1495.311282 0.0010 MDMin: 122 22:55:56 -1495.311286 0.0011 MDMin: 123 22:55:56 -1495.311289 0.0010 Optimization terminated successfully. Current function value: 1495.305656 Iterations: 15 Function evaluations: 30 Formation Energy: 2.83859709836 Migration Energy: 0.945866036617 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:56:07 -2587.504259 2.8135 MDMin: 1 22:56:08 -2588.053596 1.8122 MDMin: 2 22:56:09 -2588.572928 0.4266 MDMin: 3 22:56:10 -2588.687084 0.4244 MDMin: 4 22:56:11 -2588.734316 0.1830 MDMin: 5 22:56:12 -2588.757576 0.1483 MDMin: 6 22:56:13 -2588.773565 0.1076 MDMin: 7 22:56:14 -2588.781851 0.1453 MDMin: 8 22:56:15 -2588.790643 0.0820 MDMin: 9 22:56:16 -2588.795876 0.0479 MDMin: 10 22:56:17 -2588.800152 0.0499 MDMin: 11 22:56:17 -2588.804099 0.0819 MDMin: 12 22:56:18 -2588.806813 0.0907 MDMin: 13 22:56:19 -2588.808407 0.0315 MDMin: 14 22:56:20 -2588.810237 0.0304 MDMin: 15 22:56:21 -2588.812445 0.0650 MDMin: 16 22:56:22 -2588.814072 0.1133 MDMin: 17 22:56:23 -2588.814709 0.0238 MDMin: 18 22:56:24 -2588.815796 0.0232 MDMin: 19 22:56:25 -2588.817270 0.0314 MDMin: 20 22:56:25 -2588.818601 0.0555 MDMin: 21 22:56:26 -2588.819129 0.0215 MDMin: 22 22:56:27 -2588.819721 0.0189 MDMin: 23 22:56:28 -2588.820599 0.0194 MDMin: 24 22:56:29 -2588.821582 0.0309 MDMin: 25 22:56:30 -2588.822189 0.0288 MDMin: 26 22:56:31 -2588.822518 0.0164 MDMin: 27 22:56:31 -2588.823114 0.0157 MDMin: 28 22:56:32 -2588.823963 0.0156 MDMin: 29 22:56:33 -2588.824837 0.0345 MDMin: 30 22:56:34 -2588.825197 0.0199 MDMin: 31 22:56:34 -2588.825409 0.0135 MDMin: 32 22:56:35 -2588.825867 0.0129 MDMin: 33 22:56:36 -2588.826542 0.0122 MDMin: 34 22:56:37 -2588.827395 0.0115 MDMin: 35 22:56:38 -2588.828342 0.0149 MDMin: 36 22:56:39 -2588.828839 0.0541 MDMin: 37 22:56:40 -2588.828917 0.0183 MDMin: 38 22:56:41 -2588.829206 0.0195 MDMin: 39 22:56:41 -2588.829299 0.0100 MDMin: 40 22:56:42 -2588.829564 0.0097 MDMin: 41 22:56:43 -2588.829878 0.0106 MDMin: 42 22:56:44 -2588.830137 0.0158 MDMin: 43 22:56:45 -2588.830289 0.0089 MDMin: 44 22:56:46 -2588.830476 0.0086 MDMin: 45 22:56:47 -2588.830719 0.0086 MDMin: 46 22:56:48 -2588.830955 0.0132 MDMin: 47 22:56:49 -2588.831099 0.0083 MDMin: 48 22:56:50 -2588.831227 0.0078 MDMin: 49 22:56:50 -2588.831407 0.0077 MDMin: 50 22:56:51 -2588.831616 0.0092 MDMin: 51 22:56:52 -2588.831777 0.0101 MDMin: 52 22:56:53 -2588.831873 0.0070 MDMin: 53 22:56:54 -2588.832006 0.0070 MDMin: 54 22:56:55 -2588.832185 0.0072 MDMin: 55 22:56:56 -2588.832355 0.0094 MDMin: 56 22:56:57 -2588.832447 0.0067 MDMin: 57 22:56:58 -2588.832536 0.0064 MDMin: 58 22:56:59 -2588.832665 0.0061 MDMin: 59 22:57:00 -2588.832818 0.0065 MDMin: 60 22:57:01 -2588.832932 0.0086 MDMin: 61 22:57:02 -2588.832994 0.0058 MDMin: 62 22:57:02 -2588.833088 0.0056 MDMin: 63 22:57:03 -2588.833219 0.0057 MDMin: 64 22:57:04 -2588.833349 0.0084 MDMin: 65 22:57:05 -2588.833413 0.0055 MDMin: 66 22:57:06 -2588.833467 0.0051 MDMin: 67 22:57:07 -2588.833554 0.0051 MDMin: 68 22:57:07 -2588.833667 0.0052 MDMin: 69 22:57:08 -2588.833767 0.0067 MDMin: 70 22:57:09 -2588.833809 0.0046 MDMin: 71 22:57:10 -2588.833866 0.0046 MDMin: 72 22:57:11 -2588.833947 0.0044 MDMin: 73 22:57:12 -2588.834037 0.0049 MDMin: 74 22:57:13 -2588.834092 0.0054 MDMin: 75 22:57:13 -2588.834123 0.0041 MDMin: 76 22:57:14 -2588.834179 0.0040 MDMin: 77 22:57:15 -2588.834260 0.0040 MDMin: 78 22:57:16 -2588.834350 0.0054 MDMin: 79 22:57:17 -2588.834395 0.0048 MDMin: 80 22:57:18 -2588.834411 0.0037 MDMin: 81 22:57:19 -2588.834456 0.0035 MDMin: 82 22:57:20 -2588.834514 0.0036 MDMin: 83 22:57:20 -2588.834567 0.0048 MDMin: 84 22:57:22 -2588.834591 0.0034 MDMin: 85 22:57:23 -2588.834620 0.0032 MDMin: 86 22:57:24 -2588.834663 0.0032 MDMin: 87 22:57:25 -2588.834710 0.0037 MDMin: 88 22:57:26 -2588.834741 0.0033 MDMin: 89 22:57:26 -2588.834759 0.0029 MDMin: 90 22:57:27 -2588.834789 0.0029 MDMin: 91 22:57:28 -2588.834831 0.0028 MDMin: 92 22:57:29 -2588.834875 0.0035 MDMin: 93 22:57:30 -2588.834896 0.0030 MDMin: 94 22:57:31 -2588.834909 0.0026 MDMin: 95 22:57:32 -2588.834934 0.0025 MDMin: 96 22:57:33 -2588.834972 0.0025 MDMin: 97 22:57:34 -2588.835018 0.0026 MDMin: 98 22:57:35 -2588.835054 0.0045 MDMin: 99 22:57:36 -2588.835061 0.0023 MDMin: 100 22:57:37 -2588.835083 0.0023 MDMin: 101 22:57:38 -2588.835104 0.0023 MDMin: 102 22:57:39 -2588.835118 0.0022 MDMin: 103 22:57:40 -2588.835130 0.0021 MDMin: 104 22:57:41 -2588.835147 0.0020 MDMin: 105 22:57:41 -2588.835166 0.0020 MDMin: 106 22:57:43 -2588.835181 0.0023 MDMin: 107 22:57:44 -2588.835191 0.0019 MDMin: 108 22:57:45 -2588.835204 0.0018 MDMin: 109 22:57:46 -2588.835220 0.0019 MDMin: 110 22:57:47 -2588.835236 0.0022 MDMin: 111 22:57:47 -2588.835245 0.0018 MDMin: 112 22:57:48 -2588.835254 0.0017 MDMin: 113 22:57:49 -2588.835267 0.0017 MDMin: 114 22:57:50 -2588.835281 0.0019 MDMin: 115 22:57:51 -2588.835292 0.0018 MDMin: 116 22:57:52 -2588.835299 0.0016 MDMin: 117 22:57:53 -2588.835308 0.0016 MDMin: 118 22:57:53 -2588.835321 0.0016 MDMin: 119 22:57:54 -2588.835333 0.0017 MDMin: 120 22:57:55 -2588.835340 0.0016 MDMin: 121 22:57:56 -2588.835346 0.0015 MDMin: 122 22:57:57 -2588.835355 0.0014 MDMin: 123 22:57:58 -2588.835366 0.0015 MDMin: 124 22:57:58 -2588.835375 0.0017 MDMin: 125 22:57:59 -2588.835380 0.0014 MDMin: 126 22:58:00 -2588.835386 0.0013 MDMin: 127 22:58:01 -2588.835396 0.0014 MDMin: 128 22:58:02 -2588.835406 0.0015 MDMin: 129 22:58:03 -2588.835411 0.0013 MDMin: 130 22:58:03 -2588.835415 0.0013 MDMin: 131 22:58:04 -2588.835421 0.0013 MDMin: 132 22:58:05 -2588.835430 0.0012 MDMin: 133 22:58:06 -2588.835439 0.0015 MDMin: 134 22:58:07 -2588.835443 0.0012 MDMin: 135 22:58:08 -2588.835447 0.0012 MDMin: 136 22:58:09 -2588.835453 0.0011 MDMin: 137 22:58:10 -2588.835460 0.0012 MDMin: 138 22:58:11 -2588.835466 0.0014 MDMin: 139 22:58:12 -2588.835469 0.0011 MDMin: 140 22:58:13 -2588.835474 0.0011 MDMin: 141 22:58:14 -2588.835480 0.0011 MDMin: 142 22:58:15 -2588.835488 0.0012 MDMin: 143 22:58:16 -2588.835491 0.0011 MDMin: 144 22:58:16 -2588.835493 0.0010 MDMin: 145 22:58:17 -2588.835497 0.0010 Optimization terminated successfully. Current function value: 2588.829835 Iterations: 15 Function evaluations: 30 Formation Energy: 2.83837000234 Migration Energy: 0.946569926005 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9445402231490334, 2.8393882209771846] [5, 0.9458660366165077, 2.838597098360651] [6, 0.9465699260049405, 2.838370002342799] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9445402231490334, 0.9458660366165077] Fitting Results: (array([ 0.94725705, -0.17387718]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9458660366165077, 0.9465699260049405] Fitting Results: (array([ 0.94753681, -0.2088463 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9445402231490334, 0.9458660366165077, 0.9465699260049405] Fitting Results: (array([ 0.94738009, -0.18276975]), array([4.24171701e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.8393882209771846, 2.838597098360651] Fitting Results: (array([2.83776707, 0.10375379]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.838597098360651, 2.838370002342799] Fitting Results: (array([2.83805806, 0.06738014]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.8393882209771846, 2.838597098360651, 2.838370002342799] Fitting Results: (array([2.83789505, 0.09450404]), array([4.58929387e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9475368070330075, 0.0001584358829780634] Vacancy Formation Energy: [2.838058057263333, 0.00016383905144463606] FIRE Uncertainty: 1.64718180713e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9475368070330075 "source-unit" "eV" "source-std-uncert-value" 0.0001584358829780634 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.838058057263333 "source-unit" "eV" "source-std-uncert-value" 0.00016383905144463606 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.016754462064776 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07329106331 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } ]